(git:ccc2433)
qs_gcp_utils.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 
8 ! **************************************************************************************************
9 !> \brief Set disperson types for DFT calculations
10 !> \author JGH (04.2014)
11 ! **************************************************************************************************
12 MODULE qs_gcp_utils
13 
14  USE basis_set_types, ONLY: get_gto_basis_set,&
15  gto_basis_set_type
16  USE cp_parser_methods, ONLY: parser_get_next_line,&
17  parser_get_object
18  USE cp_parser_types, ONLY: cp_parser_type,&
19  parser_create,&
20  parser_release
21  USE input_section_types, ONLY: section_vals_get,&
22  section_vals_get_subs_vals,&
23  section_vals_type,&
24  section_vals_val_get
25  USE kinds, ONLY: default_string_length,&
26  dp
27  USE mathconstants, ONLY: pi
28  USE message_passing, ONLY: mp_para_env_type
29  USE periodic_table, ONLY: get_ptable_info
30  USE qs_environment_types, ONLY: get_qs_env,&
31  qs_environment_type
32  USE qs_gcp_types, ONLY: qs_gcp_type
33  USE qs_kind_types, ONLY: get_qs_kind,&
34  qs_kind_type
35  USE sto_ng, ONLY: get_sto_ng
36 #include "./base/base_uses.f90"
37 
38  IMPLICIT NONE
39 
40  PRIVATE
41 
42  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_gcp_utils'
43 
44  INTEGER, DIMENSION(106) :: nshell = (/ &
45  1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & ! 1-30
46  4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, & ! 31-60
47  6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, & ! 61-90
48  7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7/) ! 91-106
49 
50  INTEGER, DIMENSION(106) :: nll = (/ &
51  1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 2, & ! 1-30
52  2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 2, 2, 2, 2, 2, 2, 2, 2, 2, 4, 4, 4, 4, & ! 31-60
53  4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 2, 2, 2, 2, 2, 2, 2, 2, 2, 4, 4, & ! 61-90
54  4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, 3, 0, 0/) ! 91-106
55 
56  !
57  ! Slater exponents for valence states
58  ! Aleksander Herman
59  ! Empirically adjusted and consistent set of EHT valence orbital parameters for all elements of the periodic table
60  ! Modelling and Simulation in Materials Science and Engineering, 12, 21-32 (2004)
61  !
62  ! Hydrogen uses 1.2000, not the original 1.0000
63  !
64  REAL(KIND=dp), DIMENSION(4, 106) :: sexp = reshape((/ &
65  1.2000, 0.0000, 0.0000, 0.0000, 1.6469, 0.0000, 0.0000, 0.0000, 0.6534, 0.5305, 0.0000, 0.0000, & ! 1 2 3
66  1.0365, 0.8994, 0.0000, 0.0000, 1.3990, 1.2685, 0.0000, 0.0000, 1.7210, 1.6105, 0.0000, 0.0000, & ! 4 5 6
67  2.0348, 1.9398, 0.0000, 0.0000, 2.2399, 2.0477, 0.0000, 0.0000, 2.5644, 2.4022, 0.0000, 0.0000, & ! 7 8 9
68  2.8812, 2.7421, 0.0000, 0.0000, 0.8675, 0.6148, 0.0000, 0.0000, 1.1935, 0.8809, 0.0000, 0.0000, & ! 10 11 12
69  1.5143, 1.1660, 0.0000, 0.0000, 1.7580, 1.4337, 0.0000, 0.0000, 1.9860, 1.6755, 0.0000, 0.0000, & ! 13 14 15
70  2.1362, 1.7721, 0.0000, 0.0000, 2.3617, 2.0176, 0.0000, 0.0000, 2.5796, 2.2501, 0.0000, 0.0000, & ! 16 17 18
71  0.9362, 0.6914, 0.0000, 0.0000, 1.2112, 0.9329, 0.0000, 0.0000, 1.2870, 0.9828, 2.4341, 0.0000, & ! 19 20 21
72  1.3416, 1.0104, 2.6439, 0.0000, 1.3570, 0.9947, 2.7809, 0.0000, 1.3804, 0.9784, 2.9775, 0.0000, & ! 22 23 24
73  1.4761, 1.0641, 3.2208, 0.0000, 1.5465, 1.1114, 3.4537, 0.0000, 1.5650, 1.1001, 3.6023, 0.0000, & ! 25 26 27
74  1.5532, 1.0594, 3.7017, 0.0000, 1.5791, 1.0527, 3.8962, 0.0000, 1.7778, 1.2448, 0.0000, 0.0000, & ! 28 29 30
75  2.0675, 1.5073, 0.0000, 0.0000, 2.2702, 1.7680, 0.0000, 0.0000, 2.4546, 1.9819, 0.0000, 0.0000, & ! 31 32 33
76  2.5680, 2.0548, 0.0000, 0.0000, 2.7523, 2.2652, 0.0000, 0.0000, 2.9299, 2.4617, 0.0000, 0.0000, & ! 34 35 36
77  1.0963, 0.7990, 0.0000, 0.0000, 1.3664, 1.0415, 0.0000, 0.0000, 1.4613, 1.1100, 2.1576, 0.0000, & ! 37 38 39
78  1.5393, 1.1647, 2.3831, 0.0000, 1.5926, 1.1738, 2.6256, 0.0000, 1.6579, 1.2186, 2.8241, 0.0000, & ! 40 41 42
79  1.6930, 1.2490, 2.9340, 0.0000, 1.7347, 1.2514, 3.1524, 0.0000, 1.7671, 1.2623, 3.3113, 0.0000, & ! 43 44 45
80  1.6261, 1.1221, 3.0858, 0.0000, 1.8184, 1.2719, 3.6171, 0.0000, 1.9900, 1.4596, 0.0000, 0.0000, & ! 46 47 48
81  2.4649, 1.6848, 0.0000, 0.0000, 2.4041, 1.9128, 0.0000, 0.0000, 2.5492, 2.0781, 0.0000, 0.0000, & ! 49 50 51
82  2.6576, 2.1718, 0.0000, 0.0000, 2.8080, 2.3390, 0.0000, 0.0000, 2.9595, 2.5074, 0.0000, 0.0000, & ! 52 53 54
83  1.1993, 0.8918, 0.0000, 0.0000, 1.4519, 1.1397, 0.0000, 0.0000, 1.5331, 1.1979, 2.2743, 4.4161, & ! 55 56 57
84  1.5379, 1.1930, 2.2912, 4.9478, 1.5162, 1.1834, 2.0558, 4.8982, 1.5322, 1.1923, 2.0718, 5.0744, & ! 58 59 60
85  1.5486, 1.2018, 2.0863, 5.2466, 1.5653, 1.2118, 2.0999, 5.4145, 1.5762, 1.2152, 2.0980, 5.5679, & ! 61 62 63
86  1.6703, 1.2874, 2.4862, 5.9888, 1.6186, 1.2460, 2.1383, 5.9040, 1.6358, 1.2570, 2.1472, 6.0598, & ! 64 65 66
87  1.6536, 1.2687, 2.1566, 6.2155, 1.6723, 1.2813, 2.1668, 6.3703, 1.6898, 1.2928, 2.1731, 6.5208, & ! 67 68 69
88  1.7063, 1.3030, 2.1754, 6.6686, 1.6647, 1.2167, 2.3795, 0.0000, 1.8411, 1.3822, 2.7702, 0.0000, & ! 70 71 72
89  1.9554, 1.4857, 3.0193, 0.0000, 2.0190, 1.5296, 3.1936, 0.0000, 2.0447, 1.5276, 3.3237, 0.0000, & ! 73 74 75
90  2.1361, 1.6102, 3.5241, 0.0000, 2.2167, 1.6814, 3.7077, 0.0000, 2.2646, 1.6759, 3.8996, 0.0000, & ! 76 77 78
91  2.3185, 1.7126, 4.0525, 0.0000, 2.4306, 1.8672, 0.0000, 0.0000, 2.5779, 1.9899, 0.0000, 0.0000, & ! 79 80 81
92  2.7241, 2.1837, 0.0000, 0.0000, 2.7869, 2.2146, 0.0000, 0.0000, 2.9312, 2.3830, 0.0000, 0.0000, & ! 82 83 84
93  3.1160, 2.6200, 0.0000, 0.0000, 3.2053, 2.6866, 0.0000, 0.0000, 1.4160, 1.0598, 0.0000, 0.0000, & ! 85 86 87
94  1.6336, 1.3011, 0.0000, 0.0000, 1.6540, 1.2890, 2.3740, 3.7960, 1.8381, 1.4726, 2.6584, 4.3613, & ! 88 89 90
95  1.7770, 1.4120, 2.5710, 4.5540, 1.8246, 1.4588, 2.6496, 4.7702, 1.8451, 1.4739, 2.6940, 4.9412, & ! 91 92 93
96  1.7983, 1.4366, 2.5123, 4.9882, 1.8011, 1.4317, 2.5170, 5.1301, 1.8408, 1.4418, 2.7349, 5.3476, & ! 94 95 96
97  1.8464, 1.4697, 2.5922, 5.4596, 1.8647, 1.4838, 2.6205, 5.6140, 1.8890, 1.5050, 2.6590, 5.7740, & ! 97 98 99
98  1.9070, 1.5190, 2.6850, 5.9220, 1.9240, 1.5320, 2.7090, 6.0690, 1.9400, 1.5440, 2.7300, 6.2130, & ! 100 101 102
99  2.1300, 1.7200, 2.9900, 0.0000, 1.9200, 1.4500, 2.9700, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, & ! 103 104 105
100  0.0000, 0.0000, 0.0000, 0.0000/), & ! 106
101  (/4, 106/))
102 
103  PUBLIC :: qs_gcp_env_set, qs_gcp_init
104 
105 ! **************************************************************************************************
106 CONTAINS
107 ! **************************************************************************************************
108 !> \brief ...
109 !> \param gcp_env ...
110 !> \param xc_section ...
111 ! **************************************************************************************************
112  SUBROUTINE qs_gcp_env_set(gcp_env, xc_section)
113  TYPE(qs_gcp_type), POINTER :: gcp_env
114  TYPE(section_vals_type), POINTER :: xc_section
115 
116  CHARACTER(LEN=default_string_length), &
117  DIMENSION(:), POINTER :: tmpstringlist
118  INTEGER :: i_rep, n_rep
119  LOGICAL :: explicit
120  REAL(dp), POINTER :: params(:)
121  TYPE(section_vals_type), POINTER :: gcp_section
122 
123  cpassert(ASSOCIATED(gcp_env))
124 
125  gcp_section => section_vals_get_subs_vals(xc_section, "GCP_POTENTIAL")
126  CALL section_vals_get(gcp_section, explicit=explicit)
127  IF (explicit) THEN
128  CALL section_vals_val_get(gcp_section, "VERBOSE", l_val=gcp_env%verbose)
129  gcp_env%do_gcp = .true.
130  CALL section_vals_val_get(gcp_section, "PARAMETER_FILE_NAME", &
131  c_val=gcp_env%parameter_file_name)
132  CALL section_vals_val_get(gcp_section, "GLOBAL_PARAMETERS", r_vals=params)
133  gcp_env%sigma = params(1)
134  gcp_env%alpha = params(2)
135  gcp_env%beta = params(3)
136  gcp_env%eta = params(4)
137  ! eamiss definitions
138  CALL section_vals_val_get(gcp_section, "DELTA_ENERGY", n_rep_val=n_rep)
139  IF (n_rep > 0) THEN
140  ALLOCATE (gcp_env%kind_type(n_rep))
141  ALLOCATE (gcp_env%ea(n_rep))
142  DO i_rep = 1, n_rep
143  CALL section_vals_val_get(gcp_section, "DELTA_ENERGY", i_rep_val=i_rep, &
144  c_vals=tmpstringlist)
145  READ (tmpstringlist(1), *) gcp_env%kind_type(i_rep)
146  READ (tmpstringlist(2), *) gcp_env%ea(i_rep)
147  END DO
148  END IF
149  ELSE
150  gcp_env%do_gcp = .false.
151  END IF
152 
153  END SUBROUTINE qs_gcp_env_set
154 
155 ! **************************************************************************************************
156 !> \brief ...
157 !> \param qs_env ...
158 !> \param gcp_env ...
159 ! **************************************************************************************************
160  SUBROUTINE qs_gcp_init(qs_env, gcp_env)
161  TYPE(qs_environment_type), POINTER :: qs_env
162  TYPE(qs_gcp_type), POINTER :: gcp_env
163 
164  REAL(kind=dp), PARAMETER :: epsc = 1.e-6_dp
165 
166  CHARACTER(LEN=10) :: aname
167  CHARACTER(LEN=2) :: element_symbol
168  INTEGER :: i, ikind, nbas, nel, nkind, nsto, za
169  LOGICAL :: at_end
170  REAL(kind=dp) :: ea
171  REAL(kind=dp), DIMENSION(10) :: al, cl
172  TYPE(gto_basis_set_type), POINTER :: orb_basis
173  TYPE(mp_para_env_type), POINTER :: para_env
174  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
175  TYPE(qs_kind_type), POINTER :: qs_kind
176 
177  IF (gcp_env%do_gcp) THEN
178  CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, nkind=nkind)
179  ALLOCATE (gcp_env%gcp_kind(nkind))
180  DO ikind = 1, nkind
181  qs_kind => qs_kind_set(ikind)
182  gcp_env%gcp_kind(ikind)%rcsto = 0.0_dp
183  CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
184  CALL get_ptable_info(element_symbol, number=za)
185  gcp_env%gcp_kind(ikind)%za = za
186  gcp_env%gcp_kind(ikind)%asto = gcp_env%eta*sum(sexp(1:4, za))/real(nll(za), kind=dp)
187  gcp_env%gcp_kind(ikind)%nq = nshell(za)
188  gcp_env%gcp_kind(ikind)%rcsto = ((nshell(za) - 1)*2.5_dp - log(epsc))/gcp_env%gcp_kind(ikind)%asto
189  ! basis
190  NULLIFY (orb_basis)
191  CALL get_qs_kind(qs_kind, basis_set=orb_basis, basis_type="ORB")
192  CALL get_gto_basis_set(gto_basis_set=orb_basis, nsgf=nbas)
193  nel = sum(qs_kind%elec_conf)
194  gcp_env%gcp_kind(ikind)%nbvirt = real(nbas, kind=dp) - 0.5_dp*real(nel, kind=dp)
195  ! STO-nG
196  nsto = SIZE(gcp_env%gcp_kind(ikind)%al)
197  CALL get_sto_ng(gcp_env%gcp_kind(ikind)%asto, nsto, nshell(za), 0, al, cl)
198  DO i = 1, nsto
199  gcp_env%gcp_kind(ikind)%al(i) = al(i)
200  gcp_env%gcp_kind(ikind)%cl(i) = cl(i)*(2._dp*al(i)/pi)**0.75_dp
201  END DO
202  END DO
203  ! eamiss from data file
204  IF (gcp_env%parameter_file_name /= "---") THEN
205  block
206  TYPE(cp_parser_type) :: parser
207  CALL get_qs_env(qs_env, para_env=para_env)
208  DO ikind = 1, nkind
209  qs_kind => qs_kind_set(ikind)
210  CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
211  CALL get_ptable_info(element_symbol, number=za)
212  !
213  CALL parser_create(parser, gcp_env%parameter_file_name, para_env=para_env)
214  ea = 0.0_dp
215  DO
216  at_end = .false.
217  CALL parser_get_next_line(parser, 1, at_end)
218  IF (at_end) EXIT
219  CALL parser_get_object(parser, aname)
220  IF (trim(aname) == element_symbol) THEN
221  CALL parser_get_object(parser, ea)
222  EXIT
223  END IF
224  END DO
225  CALL parser_release(parser)
226  gcp_env%gcp_kind(ikind)%eamiss = ea
227  END DO
228  END block
229  END IF
230  !
231  ! eamiss from input
232  IF (ASSOCIATED(gcp_env%kind_type)) THEN
233  DO i = 1, SIZE(gcp_env%kind_type)
234  IF (trim(gcp_env%kind_type(i)) == "XX") cycle
235  element_symbol = trim(gcp_env%kind_type(i))
236  CALL get_ptable_info(element_symbol, number=za)
237  ea = gcp_env%ea(i)
238  DO ikind = 1, nkind
239  IF (za == gcp_env%gcp_kind(ikind)%za) THEN
240  gcp_env%gcp_kind(ikind)%eamiss = ea
241  END IF
242  END DO
243  END DO
244  END IF
245  END IF
246 
247  END SUBROUTINE qs_gcp_init
248 ! **************************************************************************************************
249 
250 END MODULE qs_gcp_utils
251 
basis_set_types
Definition: basis_set_types.F:15
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius)
...
Definition: basis_set_types.F:615
cp_parser_methods
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition: cp_parser_methods.F:20
cp_parser_methods::parser_get_next_line
subroutine, public parser_get_next_line(parser, nline, at_end)
Read the next input line and broadcast the input information. Skip (nline-1) lines and skip also all ...
Definition: cp_parser_methods.F:421
cp_parser_types
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition: cp_parser_types.F:21
cp_parser_types::parser_release
subroutine, public parser_release(parser)
releases the parser
Definition: cp_parser_types.F:109
cp_parser_types::parser_create
subroutine, public parser_create(parser, file_name, unit_nr, para_env, end_section_label, separator_chars, comment_char, continuation_char, quote_char, section_char, parse_white_lines, initial_variables, apply_preprocessing)
Start a parser run. Initial variables allow to @SET stuff before opening the file.
Definition: cp_parser_types.F:147
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition: input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition: input_section_types.F:724
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition: input_section_types.F:697
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition: input_section_types.F:1040
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition: kinds.F:57
mathconstants
Definition of mathematical constants and functions.
Definition: mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition: mathconstants.F:110
message_passing
Interface to the message passing library MPI.
Definition: message_passing.F:23
periodic_table
Periodic Table related data definitions.
Definition: periodic_table.F:28
periodic_table::get_ptable_info
subroutine, public get_ptable_info(symbol, number, amass, ielement, covalent_radius, metallic_radius, vdw_radius, found)
Pass information about the kind given the element symbol.
Definition: periodic_table.F:85
qs_environment_types
Definition: qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_RI_aux_kp, matrix_s, matrix_s_RI_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, WannierCentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition: qs_environment_types.F:502
qs_gcp_types
Definition of gCP types for DFT calculations.
Definition: qs_gcp_types.F:12
qs_gcp_utils
Set disperson types for DFT calculations.
Definition: qs_gcp_utils.F:12
qs_gcp_utils::qs_gcp_env_set
subroutine, public qs_gcp_env_set(gcp_env, xc_section)
...
Definition: qs_gcp_utils.F:113
qs_gcp_utils::qs_gcp_init
subroutine, public qs_gcp_init(qs_env, gcp_env)
...
Definition: qs_gcp_utils.F:161
qs_kind_types
Define the quickstep kind type and their sub types.
Definition: qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_r3d_rs_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, U_of_dft_plus_u, J_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, J0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition: qs_kind_types.F:451
sto_ng
Definition: sto_ng.F:13
sto_ng::get_sto_ng
subroutine, public get_sto_ng(zeta, n, nq, lq, alpha, coef)
return STO-NG parameters; INPUT: zeta (Slater exponent) n (Expansion length) nq (principle quantum nu...
Definition: sto_ng.F:54